Chemical ID: 4354614

Cc1cc(c(n1c2ccc(cc2)C(C)(C)C)C)C=C3C(=O)c4ccccc4C3=O
Chemical ID:
4354614
Name [?]:
2-[[2,5-dimethyl-1-(4-tert-butylphenyl)-pyrrol-3-yl]methylene]indane-1,3-dione
SMILES [?]:
Cc1cc(c(n1c2ccc(cc2)C(C)(C)C)C)C=C3C(=O)c4ccccc4C3=O
InChi [?]:
InChI=1/C26H25NO2/c1-16-14-18(15-23-24(28)21-8-6-7-9-22(21)25(23)29)17(2)27(16)20-12-10-19(11-13-20)26(3,4)5/h6-15H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,17,14,15,16,24,25,23,26,9,11,8,12,3,18,2,5,4,10,7,22,27,19,20,28,13,6,21,29/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(21,22)(24,25)(28,29)/rA:29nCCCCCNCCCCCCCCCCCCCCOCCCCCCCO/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s13;s13;s5;s4;d18;s19;d20;s20;s22;d23;s24;d25;d22s26;s19s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H25NO2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.4033
Area:612.578
Solvation:-2.91113
Coulombic:-23.8008
Bond Count [?]
All:32
Single:21
Double:11
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:383.482
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.17
LogP (Chemaxon):5.65

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue